N-[4-[(2S)-2-hydroxy-3-(4-methylpiperidin-1-ium-1-yl)propoxy]phenyl]acetamide

C17H27N2O3+ — CID 7166476

IUPACN-[4-[(2S)-2-hydroxy-3-(4-methylpiperidin-1-ium-1-yl)propoxy]phenyl]acetamide
SMILESCC(=O)Nc1ccc(OC[C@@H](O)C[NH+]2CCC(C)CC2)cc1
InChIInChI=1S/C17H26N2O3/c1-13-7-9-19(10-8-13)11-16(21)12-22-17-5-3-15(4-6-17)18-14(2)20/h3-6,13,16,21H,7-12H2,1-2H3,(H,18,20)/p+1/t16-/m0/s1
InChIKeyDDRZTQYNAAAJIL-INIZCTEOSA-O
MW307.41 g/mol
LogP0.70
Rot. Bonds6

About N-[4-[(2S)-2-hydroxy-3-(4-methylpiperidin-1-ium-1-yl)propoxy]phenyl]acetamide

N-[4-[(2S)-2-hydroxy-3-(4-methylpiperidin-1-ium-1-yl)propoxy]phenyl]acetamide (PubChem CID 7166476) has the molecular formula C17H27N2O3+ and a molecular weight of 307.41 g/mol. Its IUPAC name is N-[4-[(2S)-2-hydroxy-3-(4-methylpiperidin-1-ium-1-yl)propoxy]phenyl]acetamide.

Molecular Properties

Compound NameN-[4-[(2S)-2-hydroxy-3-(4-methylpiperidin-1-ium-1-yl)propoxy]phenyl]acetamide
PubChem CID7166476
Molecular FormulaC17H27N2O3+
Molecular Weight307.41 g/mol
Exact Mass307.20
IUPAC NameN-[4-[(2S)-2-hydroxy-3-(4-methylpiperidin-1-ium-1-yl)propoxy]phenyl]acetamide
SMILESCC(=O)Nc1ccc(OC[C@@H](O)C[NH+]2CCC(C)CC2)cc1
InChIInChI=1S/C17H26N2O3/c1-13-7-9-19(10-8-13)11-16(21)12-22-17-5-3-15(4-6-17)18-14(2)20/h3-6,13,16,21H,7-12H2,1-2H3,(H,18,20)/p+1/t16-/m0/s1
InChIKeyDDRZTQYNAAAJIL-INIZCTEOSA-O
XLogP0.70
TPSA63.00 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.41
LogP ≤ 50.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-1-[4-[(2R)-2-hydroxy-3-(4-methylpiperidin-1-ium-1-yl)propoxy]phenoxy]-3-(4-methylpiperidin-1-ium-1-yl)propan-2-ol
CID 7329915
N-[4-[(2R)-2-hydroxy-3-morpholin-4-ium-4-ylpropoxy]phenyl]acetamide
CID 7263214
methyl 4-[(2R)-2-hydroxy-3-(4-methylpiperidin-1-ium-1-yl)propoxy]benzoate
CID 7165734
N-[4-[(2S)-3-(4-benzylpiperazine-1,4-diium-1-yl)-2-hydroxypropoxy]phenyl]acetamide
CID 6966060
(2R)-1-(4-bromophenoxy)-3-(4-methylpiperidin-1-ium-1-yl)propan-2-ol
CID 7165638
(2R)-1-(4-methylpiperidin-1-ium-1-yl)-3-phenoxypropan-2-ol
CID 2086460
N-[4-[2-hydroxy-3-(4-methylpiperidin-1-yl)propoxy]phenyl]acetamide
CID 2962057
N-[4-[(2R)-2-hydroxy-3-[4-(2-methoxyphenyl)piperazin-1-ium-1-yl]propoxy]phenyl]acetamide
CID 7125202
N-[4-[(2R)-2-hydroxy-3-(4-hydroxy-2,2,6,6-tetramethylpiperidin-1-ium-1-yl)propoxy]phenyl]acetamide
CID 7126205
N-[4-[(2S)-2-hydroxy-3-(4-hydroxy-2,2,6,6-tetramethylpiperidin-1-ium-1-yl)propoxy]phenyl]acetamide
CID 7126207
1-[4-[(2S)-2-hydroxy-3-[(3S)-3-methylpiperidin-1-ium-1-yl]propoxy]phenyl]ethanone
CID 7125580
1-[4-[(2S)-2-hydroxy-3-[(3R)-3-methylpiperidin-1-ium-1-yl]propoxy]phenyl]ethanone
CID 7125579

Frequently Asked Questions

What is the IUPAC name of N-[4-[(2S)-2-hydroxy-3-(4-methylpiperidin-1-ium-1-yl)propoxy]phenyl]acetamide?
The IUPAC name of N-[4-[(2S)-2-hydroxy-3-(4-methylpiperidin-1-ium-1-yl)propoxy]phenyl]acetamide (CID 7166476) is N-[4-[(2S)-2-hydroxy-3-(4-methylpiperidin-1-ium-1-yl)propoxy]phenyl]acetamide.
What is the SMILES notation for N-[4-[(2S)-2-hydroxy-3-(4-methylpiperidin-1-ium-1-yl)propoxy]phenyl]acetamide?
The canonical SMILES for N-[4-[(2S)-2-hydroxy-3-(4-methylpiperidin-1-ium-1-yl)propoxy]phenyl]acetamide is CC(=O)Nc1ccc(OC[C@@H](O)C[NH+]2CCC(C)CC2)cc1.
What is the InChIKey of N-[4-[(2S)-2-hydroxy-3-(4-methylpiperidin-1-ium-1-yl)propoxy]phenyl]acetamide?
The InChIKey is DDRZTQYNAAAJIL-INIZCTEOSA-O. The full InChI is InChI=1S/C17H26N2O3/c1-13-7-9-19(10-8-13)11-16(21)12-22-17-5-3-15(4-6-17)18-14(2)20/h3-6,13,16,21H,7-12H2,1-2H3,(H,18,20)/p+1/t16-/m0/s1.
What are the key properties of N-[4-[(2S)-2-hydroxy-3-(4-methylpiperidin-1-ium-1-yl)propoxy]phenyl]acetamide?
N-[4-[(2S)-2-hydroxy-3-(4-methylpiperidin-1-ium-1-yl)propoxy]phenyl]acetamide has a molecular weight of 307.41 g/mol, XLogP of 0.70, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(2S)-2-hydroxy-3-(4-methylpiperidin-1-ium-1-yl)propoxy]phenyl]acetamide is sourced from PubChem (CID 7166476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).